6-methyl-1-{3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 386455
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1(c(=O)cccc1C)CCC(=O)N1CC(c2[nH]ncc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]ncc1)CCn1c(C)cccc1=O
• InChI: InChI=1S/C17H22N4O2/c1-13-4-2-6-17(23)21(13)11-8-16(22)20-10-3-5-14(12-20)15-7-9-18-19-15/h2,4,6-7,9,14H,3,5,8,10-12H2,1H3,(H,18,19)
• InChIKey: ZEQXEZCTILMCIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-1-{3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-1-{3-oxo-3-[3-(2H-pyrazol-3-yl)piperidin-1-yl]propyl}pyridin-2-one
• 别名: 6-methyl-1-{3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.5488825
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.25683394
• LogD (pH = 7.4): 0.25699124
• Log P: 0.25699356
• 摩尔折射率: 91.4894 cm^3
• 极化性: 33.40492 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.24
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4